Study of half metallic nature and transport properties of XMnSe2 (X = Ca, Sr and Ba) compounds via ab-initio calculations

Abstract In this work, we examine the half-metallic nature, optical and transport properties of ternary manganese selenides XMnSe2 (X = Ca, Sr and Ba) by means of the ab-initio calculations. Hexagonal structures of these selenides have been explored using generalized gradient approximation (GGA) and predicted ground states parameters exhibits good agreement with experimental data. Half-metallic nature of studied ternary manganese selenides is confirmed by investigating band structure with spin polarized density of states (DOS). In addition, half-metallic nature has been investigated in terms of integer values of the magnetic moment. Materials response toward electromagnetic radiation of energy 0−60 eV is calculated in terms of dielectric constant. Minimum loss of energy and maximum absorption of electromagnetic radiation at low energy region make these materials applicable to Infra-red (IR) devices. Transport properties are also calculated by using BoltzTraP code at temperature 0–800 K. Our computed results of half-metallic nature and transport properties have been suggested that studied ternary manganese selenides play vital role in the field of spintronic and energy devices.